Geometry & MOs

Info

ID:

230785

PubChem CID:

87571992

Reduced:

ClN2O8C49H53 (1)

Stoich.:

AB2C8D49E53 (1)

Weight, g/mol:

514.166175

ΔHf, kcal/mol:

-198.57

Dipole, Da:

5.72

IP(EA), eV:

 -8.68(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C(C)C)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)CC7=CC(=C(C=C7)OC)Cl

DOS

IR

Vibrations